5,5'-Disulfanediylbis(4-(4-methoxyphenyl)-1-methyl-1H-imidazol-2-amine)
| Internal ID | 1618073c-3323-4dd1-8582-477009de760b |
| Taxonomy | Organoheterocyclic compounds > Azoles > Imidazoles > Substituted imidazoles > Phenylimidazoles |
| IUPAC Name | 5-[[2-amino-5-(4-methoxyphenyl)-3-methylimidazol-4-yl]disulfanyl]-4-(4-methoxyphenyl)-1-methylimidazol-2-amine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24N6O2S2/c1-27-19(17(25-21(27)23)13-5-9-15(29-3)10-6-13)31-32-20-18(26-22(24)28(20)2)14-7-11-16(30-4)12-8-14/h5-12H,1-4H3,(H2,23,25)(H2,24,26) |
| InChI Key | GBYNZTPAERUJGY-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C22H24N6O2S2 |
| Molecular Weight | 468.60 g/mol |
| Exact Mass | 468.14021638 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.47 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| NCI60_012417 |
| CHEMBL2009474 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9837 | 98.37% |
| Caco-2 | - | 0.6346 | 63.46% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4508 | 45.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9682 | 96.82% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9555 | 95.55% |
| P-glycoprotein inhibitior | + | 0.8020 | 80.20% |
| P-glycoprotein substrate | - | 0.8349 | 83.49% |
| CYP3A4 substrate | - | 0.5215 | 52.15% |
| CYP2C9 substrate | - | 0.7795 | 77.95% |
| CYP2D6 substrate | - | 0.8763 | 87.63% |
| CYP3A4 inhibition | + | 0.8762 | 87.62% |
| CYP2C9 inhibition | + | 0.7126 | 71.26% |
| CYP2C19 inhibition | + | 0.7488 | 74.88% |
| CYP2D6 inhibition | - | 0.8459 | 84.59% |
| CYP1A2 inhibition | + | 0.5253 | 52.53% |
| CYP2C8 inhibition | - | 0.7392 | 73.92% |
| CYP inhibitory promiscuity | + | 0.9430 | 94.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8308 | 83.08% |
| Carcinogenicity (trinary) | Danger | 0.5716 | 57.16% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.8592 | 85.92% |
| Skin irritation | - | 0.7714 | 77.14% |
| Skin corrosion | - | 0.9082 | 90.82% |
| Ames mutagenesis | + | 0.7146 | 71.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3710 | 37.10% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5427 | 54.27% |
| skin sensitisation | - | 0.8726 | 87.26% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.8429 | 84.29% |
| Nephrotoxicity | - | 0.6576 | 65.76% |
| Acute Oral Toxicity (c) | III | 0.6144 | 61.44% |
| Estrogen receptor binding | + | 0.9032 | 90.32% |
| Androgen receptor binding | + | 0.8193 | 81.93% |
| Thyroid receptor binding | + | 0.8401 | 84.01% |
| Glucocorticoid receptor binding | + | 0.8994 | 89.94% |
| Aromatase binding | + | 0.7846 | 78.46% |
| PPAR gamma | + | 0.8291 | 82.91% |
| Honey bee toxicity | - | 0.9384 | 93.84% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.8800 | 88.00% |
| Fish aquatic toxicity | + | 0.9342 | 93.42% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.47% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.10% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.63% | 86.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.02% | 93.31% |
| CHEMBL2487 | P05067 | Beta amyloid A4 protein | 90.78% | 96.74% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.00% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.79% | 95.93% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.56% | 99.15% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 86.01% | 97.53% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.99% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.62% | 96.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.35% | 100.00% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 83.49% | 95.12% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.35% | 98.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.80% | 93.65% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.55% | 94.42% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.04% | 90.17% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.58% | 96.67% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 81.23% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.08% | 81.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 367622 |
| LOTUS | LTS0090414 |
| wikiData | Q105006147 |